N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C35H39F3N8O4 — CID 170168513

About N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 170168513) has the molecular formula C35H39F3N8O4 and a molecular weight of 692.74 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• PubChem CID: 170168513
• Molecular Formula: C35H39F3N8O4
• Molecular Weight: 692.74 g/mol
• Exact Mass: 692.30
• IUPAC Name: N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
• SMILES: CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(N(O)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2
• InChI: InChI=1S/C35H39F3N8O4/c1-5-20-8-7-9-21(6-2)28(20)41-33(48)30-25-12-10-23-19-39-34(42-29(23)31(25)45(4)43-30)46(49)26-13-11-22(18-27(26)50-35(36,37)38)32(47)40-24-14-16-44(3)17-15-24/h7-9,11,13,18-19,24,49H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,41,48)
• InChIKey: UUZQSIXEGDUCTJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 137.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.74
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The IUPAC name of N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 170168513) is N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

What is the SMILES notation for N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The canonical SMILES for N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(N(O)c3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2.

What is the InChIKey of N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

The InChIKey is UUZQSIXEGDUCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N8O4/c1-5-20-8-7-9-21(6-2)28(20)41-33(48)30-25-12-10-23-19-39-34(42-29(23)31(25)45(4)43-30)46(49)26-13-11-22(18-27(26)50-35(36,37)38)32(47)40-24-14-16-44(3)17-15-24/h7-9,11,13,18-19,24,49H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,41,48).

What are the key properties of N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?

N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 692.74 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethylphenyl)-8-[N-hydroxy-4-[(1-methylpiperidin-4-yl)carbamoyl]-2-(trifluoromethoxy)anilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 170168513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).